3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 1 0 0 0 0 0999 V2000
-1.4181 -2.0334 -1.5495 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9815 -1.8223 1.5363 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5485 0.7013 1.5404 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2544 1.7866 0.4280 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7373 0.1336 -1.0994 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5244 -0.0557 -0.4095 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7520 -0.8845 -0.0103 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6160 0.1340 0.8544 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7579 0.8130 0.8466 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4407 -0.8956 0.5390 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6380 -1.1514 -0.7217 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8643 -1.2141 0.1426 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6144 -1.8625 -0.2396 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6754 -2.2925 -0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8923 1.9340 -0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1089 -2.5877 1.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6475 3.3395 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9770 2.8330 -1.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3095 0.7999 0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9813 -0.8862 -0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6047 0.2011 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9305 0.6632 -0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5597 2.3465 0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3037 0.1138 0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4490 -0.2424 -1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4626 -1.5912 0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0113 -2.5783 -0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6055 -3.2828 -0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4684 -2.3204 -1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8702 1.7319 -0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2825 -3.5775 0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8752 -2.7087 1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0280 3.5003 0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4504 4.0570 -0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3305 3.2086 -2.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9074 2.6677 -1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3748 0.1538 -1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2887 -1.6252 -1.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6469 3.2231 0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6948 2.6593 -0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3236 1.6179 0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 10 1 0 0 0 0
2 16 1 0 0 0 0
3 19 2 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 22 2 0 0 0 0
6 12 1 0 0 0 0
6 19 1 0 0 0 0
6 37 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 20 1 0 0 0 0
8 9 2 0 0 0 0
9 21 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
13 16 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 18 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
20 21 2 0 0 0 0
20 38 1 0 0 0 0
21 22 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 1-[(3S,3aR,6S,6aR)-3-(cyclopropanecarbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate
4.2 InChl
InChI=1S/C14H18N4O5/c1-21-14(20)8-4-18(17-16-8)10-6-23-11-9(5-22-12(10)11)15-13(19)7-2-3-7/h4,7,9-12H,2-3,5-6H2,1H3,(H,15,19)/t9-,10-,11+,12+/m0/s1
4.3 InChlKey
QSIGXKCBDYZERE-NNYUYHANSA-N
4.4 Canonical SMILES
COC(=O)C1=CN(N=N1)[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)C4CC4
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
